MICROWAVE-SPECTRA OF THE 6 MONO-C-13-SUBSTITUTED PHENOLS AND OF SOME MONO-DEUTERATED SPECIES OF PHENOL - COMPLETE SUBSTITUTION STRUCTURE AND ABSOLUTE DIPOLE-MOMENT

The microwave spectra of the six mono-13C-phenol species have been investigated and a complete substitution structure (rs) is reported. The rs bond lengths (Å) are: rCC 1.391-1.395, average 1.3933; rCH 1.080-1.086, average 1.083; rCO 1.374; rOH 0.957. The angles (degrees) are: ∠ CCC 119.2-120.9; ∠ CCH 119.2-121.6; ∠ COH 108.8. In the hydroxyl group, O and H are on either side of the line through C1 and C4; the angle between this line and the CO bond is 2.5°. The dipole moment has been measured for [3-D] -, [5-D] -, and [7-D] phenol, making it possible to determine its direction in the molecule, and allowing definite assignment of isotopic species to observed spectrum. The dipole moment in the parent species is: μ = 1.224 D, with μa = -0.133 ± 0.003 D, and μb = 1.217 ± 0.008 D. The changes in the dipole moment on deuteration are from 0.009 to 0.020 D. © 1979.